(3S)-3-(benzylamino)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

C17H25NO — CID 135039372

IUPAC(3S)-3-(benzylamino)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)C2CCC1(C)[C@H](NCc1ccccc1)C2O
InChIInChI=1S/C17H25NO/c1-16(2)13-9-10-17(16,3)15(14(13)19)18-11-12-7-5-4-6-8-12/h4-8,13-15,18-19H,9-11H2,1-3H3/t13?,14?,15-,17?/m1/s1
InChIKeyVVJHQFJMQZOAIP-UKEPKTAJSA-N
MW259.39 g/mol
LogP2.96
Rot. Bonds3

About (3S)-3-(benzylamino)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

(3S)-3-(benzylamino)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 135039372) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is (3S)-3-(benzylamino)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(3S)-3-(benzylamino)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID135039372
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name(3S)-3-(benzylamino)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)C2CCC1(C)[C@H](NCc1ccccc1)C2O
InChIInChI=1S/C17H25NO/c1-16(2)13-9-10-17(16,3)15(14(13)19)18-11-12-7-5-4-6-8-12/h4-8,13-15,18-19H,9-11H2,1-3H3/t13?,14?,15-,17?/m1/s1
InChIKeyVVJHQFJMQZOAIP-UKEPKTAJSA-N
XLogP2.96
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(benzylamino)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (3S)-3-(benzylamino)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CID 135039372) is (3S)-3-(benzylamino)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (3S)-3-(benzylamino)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (3S)-3-(benzylamino)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is CC1(C)C2CCC1(C)[C@H](NCc1ccccc1)C2O.
What is the InChIKey of (3S)-3-(benzylamino)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is VVJHQFJMQZOAIP-UKEPKTAJSA-N. The full InChI is InChI=1S/C17H25NO/c1-16(2)13-9-10-17(16,3)15(14(13)19)18-11-12-7-5-4-6-8-12/h4-8,13-15,18-19H,9-11H2,1-3H3/t13?,14?,15-,17?/m1/s1.
What are the key properties of (3S)-3-(benzylamino)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
(3S)-3-(benzylamino)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 259.39 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(benzylamino)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 135039372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).